ChemSpider 2D Image | 2-{[(4-Fluorophenyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione | C15H16FNO2

2-{[(4-Fluorophenyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC15H16FNO2
  • Average mass261.291 Da
  • Monoisotopic mass261.116516 Da
  • ChemSpider ID760157

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Cyclohexanedione, 2-[[(4-fluorophenyl)amino]methylene]-5,5-dimethyl- [ACD/Index Name]
2-{[(4-Fluorophenyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-{[(4-Fluorophényl)amino]méthylène}-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-{[(4-Fluorophenyl)amino]methylene}-5,5-dimethylcyclohexane-1,3-dione
2-{[(4-Fluorphenyl)amino]methylen}-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(4-fluoroanilino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
2-[(4-Fluoro-phenylamino)-methylene]-5,5-dimethyl-cyclohexane-1,3-dione
2-{[(4-fluorophenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
364739-74-2 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00436266 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 377.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.1±27.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.88
    ACD/KOC (pH 5.5): 274.14
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.88
    ACD/KOC (pH 7.4): 274.14
    Polar Surface Area: 46 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 206.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  376.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  135.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.42E-006  (Modified Grain method)
        Subcooled liquid VP: 3.16E-005 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  308.4
           log Kow used: 2.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  186.49 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.698E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.13  (KowWin est)
      Log Kaw used:  -10.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.320
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.5909
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8228  (months      )
       Biowin4 (Primary Survey Model) :   3.1779  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1769
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4142
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00421 Pa (3.16E-005 mm Hg)
      Log Koa (Koawin est  ): 12.320
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000712 
           Octanol/air (Koa) model:  0.513 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0251 
           Mackay model           :  0.0539 
           Octanol/air (Koa) model:  0.976 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  58.6898 E-12 cm3/molecule-sec
          Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.187 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.0395 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  87.93
          Log Koc:  1.944 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.943 (BCF = 8.763)
           log Kow used: 2.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.99E+008  hours   (2.496E+007 days)
        Half-Life from Model Lake : 6.535E+009  hours   (2.723E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.38  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.29  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.1e-005        4.25         1000       
       Water     20.5            1.44e+003    1000       
       Soil      79.4            2.88e+003    1000       
       Sediment  0.0957          1.3e+004     0          
         Persistence Time: 2.02e+003 hr
    
    
    
    
                        

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